methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate

C20H23BO4 — CID 53216766

IUPACmethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1
InChIInChI=1S/C20H23BO4/c1-19(2)20(3,4)25-21(24-19)17-11-9-14(10-12-17)15-7-6-8-16(13-15)18(22)23-5/h6-13H,1-5H3
InChIKeyWHJJVEIJHJEWDK-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.44
Rot. Bonds3

About methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate

methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate (PubChem CID 53216766) has the molecular formula C20H23BO4 and a molecular weight of 338.21 g/mol. Its IUPAC name is methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
PubChem CID53216766
Molecular FormulaC20H23BO4
Molecular Weight338.21 g/mol
Exact Mass338.17
IUPAC Namemethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1
InChIInChI=1S/C20H23BO4/c1-19(2)20(3,4)25-21(24-19)17-11-9-14(10-12-17)15-7-6-8-16(13-15)18(22)23-5/h6-13H,1-5H3
InChIKeyWHJJVEIJHJEWDK-UHFFFAOYSA-N
XLogP3.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 90206955
methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 11428145
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenol
CID 162354292
4,4,5,5-tetramethyl-2-[4-(3-methylphenyl)phenyl]-1,3,2-dioxaborolane
CID 131375544
methyl 3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142525365
methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylbenzoate
CID 171646387
methyl 2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 123419107
methyl 3-pyridin-4-ylbenzoate
CID 5152687
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679
CID 159025030
CID 159025030
4-phenyl-6-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 140797020

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate?
The IUPAC name of methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate (CID 53216766) is methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate?
The canonical SMILES for methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate is COC(=O)c1cccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1.
What is the InChIKey of methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate?
The InChIKey is WHJJVEIJHJEWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BO4/c1-19(2)20(3,4)25-21(24-19)17-11-9-14(10-12-17)15-7-6-8-16(13-15)18(22)23-5/h6-13H,1-5H3.
What are the key properties of methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate?
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate has a molecular weight of 338.21 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate is sourced from PubChem (CID 53216766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).